3-[4-[benzyl(ethyl)amino]-2-methylphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C34H34N2O4 — CID 170883272

About 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[4-[benzyl(ethyl)amino]-2-methylphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170883272) has the molecular formula C34H34N2O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 170883272
• Molecular Formula: C34H34N2O4
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.25
• IUPAC Name: 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CCN(Cc1ccccc1)c1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c1
• InChI: InChI=1S/C34H34N2O4/c1-3-36(21-24-11-5-4-6-12-24)26-18-17-25(23(2)19-26)20-32(33(37)38)35-34(39)40-22-31-29-15-9-7-13-27(29)28-14-8-10-16-30(28)31/h4-19,31-32H,3,20-22H2,1-2H3,(H,35,39)(H,37,38)
• InChIKey: JXKRCWKQKRVMHQ-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170883272) is 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CCN(Cc1ccccc1)c1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c1.

What is the InChIKey of 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is JXKRCWKQKRVMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O4/c1-3-36(21-24-11-5-4-6-12-24)26-18-17-25(23(2)19-26)20-32(33(37)38)35-34(39)40-22-31-29-15-9-7-13-27(29)28-14-8-10-16-30(28)31/h4-19,31-32H,3,20-22H2,1-2H3,(H,35,39)(H,37,38).

What are the key properties of 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-[4-[benzyl(ethyl)amino]-2-methylphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 534.66 g/mol, XLogP of 6.56, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[benzyl(ethyl)amino]-2-methylphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170883272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).